2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

C16H24N10S4 — CID 57128999

IUPAC2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESCc1[nH]cnc1CSCCNc1nsnc1NCCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C16H24N10S4/c1-10-12(22-9-21-10)8-28-5-3-20-14-13(25-30-26-14)19-2-4-27-6-11-7-29-16(23-11)24-15(17)18/h7,9H,2-6,8H2,1H3,(H,19,25)(H,20,26)(H,21,22)(H4,17,18,23,24)
InChIKeyUSFVHGLOSVAIPC-UHFFFAOYSA-N
MW484.71 g/mol
LogP2.62
Rot. Bonds13

About 2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 57128999) has the molecular formula C16H24N10S4 and a molecular weight of 484.71 g/mol. Its IUPAC name is 2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
PubChem CID57128999
Molecular FormulaC16H24N10S4
Molecular Weight484.71 g/mol
Exact Mass484.11
IUPAC Name2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESCc1[nH]cnc1CSCCNc1nsnc1NCCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C16H24N10S4/c1-10-12(22-9-21-10)8-28-5-3-20-14-13(25-30-26-14)19-2-4-27-6-11-7-29-16(23-11)24-15(17)18/h7,9H,2-6,8H2,1H3,(H,19,25)(H,20,26)(H,21,22)(H4,17,18,23,24)
InChIKeyUSFVHGLOSVAIPC-UHFFFAOYSA-N
XLogP2.62
TPSA155.81 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (CID 57128999) is 2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is Cc1[nH]cnc1CSCCNc1nsnc1NCCSCc1csc(N=C(N)N)n1.
What is the InChIKey of 2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is USFVHGLOSVAIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N10S4/c1-10-12(22-9-21-10)8-28-5-3-20-14-13(25-30-26-14)19-2-4-27-6-11-7-29-16(23-11)24-15(17)18/h7,9H,2-6,8H2,1H3,(H,19,25)(H,20,26)(H,21,22)(H4,17,18,23,24).
What are the key properties of 2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 484.71 g/mol, XLogP of 2.62, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 57128999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).